H-Asn-Gly-D-Pro-Leu-Gln-Ala-Gly-Gln-D-Pro-Gly-Glu-Arg-OH
| Internal ID | 666adf38-606d-4232-8b22-d5a549cb8265 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides |
| IUPAC Name | (4S)-4-[[2-[[(2R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2R)-1-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]acetyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C50H82N18O18/c1-24(2)19-31(66-47(83)33-9-5-17-67(33)39(74)23-60-42(78)26(51)20-36(54)71)45(81)64-28(10-13-34(52)69)43(79)61-25(3)41(77)58-21-38(73)63-29(11-14-35(53)70)48(84)68-18-6-8-32(68)46(82)59-22-37(72)62-27(12-15-40(75)76)44(80)65-30(49(85)86)7-4-16-57-50(55)56/h24-33H,4-23,51H2,1-3H3,(H2,52,69)(H2,53,70)(H2,54,71)(H,58,77)(H,59,82)(H,60,78)(H,61,79)(H,62,72)(H,63,73)(H,64,81)(H,65,80)(H,66,83)(H,75,76)(H,85,86)(H4,55,56,57)/t25-,26-,27-,28-,29-,30-,31-,32+,33+/m0/s1 |
| InChI Key | GJRNDKUPKZCKJJ-QFXULLGXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C50H82N18O18 |
| Molecular Weight | 1223.30 g/mol |
| Exact Mass | 1222.60544784 g/mol |
| Topological Polar Surface Area (TPSA) | 597.00 Ų |
| XlogP | -10.60 |
| Atomic LogP (AlogP) | -8.97 |
| H-Bond Acceptor | 18 |
| H-Bond Donor | 17 |
| Rotatable Bonds | 38 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5090 | 50.90% |
| Caco-2 | - | 0.8587 | 85.87% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4818 | 48.18% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8520 | 85.20% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9039 | 90.39% |
| P-glycoprotein inhibitior | + | 0.7427 | 74.27% |
| P-glycoprotein substrate | + | 0.8220 | 82.20% |
| CYP3A4 substrate | + | 0.7296 | 72.96% |
| CYP2C9 substrate | - | 0.8002 | 80.02% |
| CYP2D6 substrate | - | 0.8278 | 82.78% |
| CYP3A4 inhibition | - | 0.9110 | 91.10% |
| CYP2C9 inhibition | - | 0.8552 | 85.52% |
| CYP2C19 inhibition | - | 0.8289 | 82.89% |
| CYP2D6 inhibition | - | 0.9049 | 90.49% |
| CYP1A2 inhibition | - | 0.8767 | 87.67% |
| CYP2C8 inhibition | + | 0.5866 | 58.66% |
| CYP inhibitory promiscuity | - | 0.9872 | 98.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6019 | 60.19% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.8963 | 89.63% |
| Skin irritation | - | 0.7646 | 76.46% |
| Skin corrosion | - | 0.9179 | 91.79% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3977 | 39.77% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5737 | 57.37% |
| skin sensitisation | - | 0.8440 | 84.40% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7526 | 75.26% |
| Acute Oral Toxicity (c) | III | 0.5952 | 59.52% |
| Estrogen receptor binding | + | 0.7085 | 70.85% |
| Androgen receptor binding | + | 0.7296 | 72.96% |
| Thyroid receptor binding | + | 0.5802 | 58.02% |
| Glucocorticoid receptor binding | + | 0.6178 | 61.78% |
| Aromatase binding | + | 0.7232 | 72.32% |
| PPAR gamma | + | 0.7030 | 70.30% |
| Honey bee toxicity | - | 0.7617 | 76.17% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.4407 | 44.07% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.90% | 98.95% |
| CHEMBL236 | P41143 | Delta opioid receptor | 99.90% | 99.35% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.71% | 89.63% |
| CHEMBL204 | P00734 | Thrombin | 99.59% | 96.01% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 99.54% | 98.10% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 99.42% | 96.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 99.39% | 93.10% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 99.32% | 98.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.07% | 96.09% |
| CHEMBL4625 | Q07817 | Apoptosis regulator Bcl-X | 98.68% | 99.77% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 98.68% | 82.69% |
| CHEMBL4018 | P49146 | Neuropeptide Y receptor type 2 | 98.60% | 98.94% |
| CHEMBL3837 | P07711 | Cathepsin L | 98.44% | 96.61% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 98.44% | 100.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 97.86% | 98.24% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.78% | 95.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 97.65% | 93.56% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 97.57% | 95.52% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 97.43% | 92.38% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 97.27% | 96.47% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.55% | 83.82% |
| CHEMBL3176 | O43603 | Galanin receptor 2 | 96.36% | 98.89% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 95.85% | 90.20% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 95.84% | 100.00% |
| CHEMBL4123 | P30989 | Neurotensin receptor 1 | 95.74% | 96.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 95.40% | 90.71% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 95.34% | 98.77% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 95.14% | 94.66% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 94.80% | 96.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 94.74% | 82.38% |
| CHEMBL4801 | P29466 | Caspase-1 | 94.58% | 96.85% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.11% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.05% | 90.17% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 94.04% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.88% | 91.19% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 93.82% | 97.50% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 93.78% | 88.42% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 93.74% | 95.38% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.68% | 96.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.27% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.17% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.86% | 100.00% |
| CHEMBL249 | P25103 | Neurokinin 1 receptor | 92.23% | 99.17% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 91.93% | 93.33% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 91.48% | 94.45% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 91.48% | 97.64% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 91.45% | 83.14% |
| CHEMBL1981 | P06213 | Insulin receptor | 91.03% | 97.37% |
| CHEMBL3234 | P08631 | Tyrosine-protein kinase HCK | 90.69% | 88.89% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 90.23% | 98.05% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 89.85% | 96.00% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 89.52% | 97.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.43% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.17% | 97.21% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.06% | 95.71% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.43% | 96.38% |
| CHEMBL4198 | P98170 | Inhibitor of apoptosis protein 3 | 88.43% | 97.79% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.19% | 97.23% |
| CHEMBL3018 | Q9Y5Y6 | Matriptase | 88.11% | 98.33% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 87.83% | 95.00% |
| CHEMBL3024 | P53350 | Serine/threonine-protein kinase PLK1 | 87.37% | 97.43% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.87% | 90.24% |
| CHEMBL1841 | P06241 | Tyrosine-protein kinase FYN | 86.68% | 81.29% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.44% | 97.64% |
| CHEMBL4644 | P41968 | Melanocortin receptor 3 | 86.33% | 99.52% |
| CHEMBL3238 | P23786 | Carnitine palmitoyltransferase 2 | 86.24% | 94.05% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.96% | 97.50% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 85.96% | 96.25% |
| CHEMBL2803 | P43403 | Tyrosine-protein kinase ZAP-70 | 85.78% | 82.50% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 85.53% | 96.67% |
| CHEMBL4608 | P33032 | Melanocortin receptor 5 | 85.30% | 97.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.59% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.57% | 95.89% |
| CHEMBL3105 | P09874 | Poly [ADP-ribose] polymerase-1 | 84.56% | 93.90% |
| CHEMBL3468 | P55210 | Caspase-7 | 84.53% | 95.68% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.35% | 89.62% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.29% | 99.18% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.62% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.34% | 94.45% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.31% | 95.36% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 82.24% | 92.32% |
| CHEMBL5028 | O14672 | ADAM10 | 82.22% | 97.50% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 81.97% | 96.33% |
| CHEMBL3784 | Q09472 | Histone acetyltransferase p300 | 81.65% | 93.33% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.17% | 91.81% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.10% | 97.14% |
| CHEMBL4330 | Q9NS75 | Cysteinyl leukotriene receptor 2 | 80.63% | 98.00% |
| CHEMBL5747 | Q92793 | CREB-binding protein | 80.25% | 95.12% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 80.02% | 96.76% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| There are no matching plants. |
| PubChem | 162849689 |
| LOTUS | LTS0225368 |
| wikiData | Q105009529 |